Drug design is a branch of theoretical chemistry and basic science that applies the basic principles and methods of quantum mechanics to study problems in chemistry. The research scope includes the structure and performance of stable and unstable molecules and the relationship between their structure and performance; the interaction between molecules; the collision and interaction between molecules and other issues.
Figure 1. Drug Design Cycle.
Ligand-based drug design (or indirect drug design) relies on the knowledge of other molecules that bind to the target biological target. These other molecules can be used to derive a pharmacophore model, which defines the minimum necessary structural features that the molecule must have to bind to the target.
Structure-based drug design (or direct drug design) relies on knowledge of the three-dimensional structure of biological targets obtained by methods such as X-ray crystallography or NMR spectroscopy. The structure of biological targets, interactive graphics and medical chemists' intuitive design can be used to predict drug candidates that have high affinity and selective binding to the target.
ComputaBio' drug design service can significantly reduce the cost of later experiments. Our drug design service provides accurate approximations of the behavior of real molecules and have proven to be very useful for understanding the different stages of drug development. If you are interested in our services, please contact us for more detailed information.